GC-PPC-SAFT equation of state for VLE and LLE of hydrocarbons and oxygenated compounds. Sensitivity analysis

Thanh-Binh Nguyen, Jean-Charles De Hemptinne, Benoit Creton, Georgios M. Kontogeorgis

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Abstract

Group-contribution polar versions of SAFT equations of state are very useful for predictive calculations of mixtures containing diverse polar molecules. In this work, we have evaluated the predictive performance of one such model, the so-called polar perturbed-chain (PPC) SAFT model for phase-equilibrium properties of 290 hydrocarbons and monofunctional oxygenated compounds. Emphasis has been given on carrying out an extensive evaluation considering diverse types of phase behavior (vapor-liquid and liquid-liquid equilibria) and properties/conditions (Henry's law constant for H2, N2, and CH4; infinite-dilution activity coefficient in water; solubility in water; infinite-dilution n-octanol/water partition coefficient). In general, considering the predictive nature of the calculations, encouraging results were obtained. For pure-component vapor pressures and liquid molar volumes, the deviations are very small, at 20% and 3%, respectively. The deviations in the prediction of the Henry's law constants are within a factor of 2, with the best results found for the methane and nitrogen solubilities. For solubilities in water and, consequently, for infinite-dilution n-octanol/water partition coefficients, deviations are within a factor of 2 for hydrocarbons and within a factor of 4 for alcohols and aldehydes, but they are large for the other oxygenated families. To identify paths for improvement, a sensitivity analysis was performed, indicating that all of the parameters make large contributions to almost all properties. In addition, the sensitivity of the infinite-dilution activity coefficient in water to the molecular size parameters was extremely high. This suggests that a small change in these parameters might improve the results significantly. © 2013 American Chemical Society.
Original languageEnglish
JournalIndustrial and Engineering Chemistry Research
Volume52
Issue number21
Pages (from-to)7014-7029
ISSN0888-5885
DOIs
Publication statusPublished - 2013

Keywords

  • Alcohols
  • Dilution
  • Equations of state
  • Methane
  • Sensitivity analysis
  • Solubility
  • Water vapor

Cite this

@article{c286a573dde84d408105651e5cecb751,
title = "GC-PPC-SAFT equation of state for VLE and LLE of hydrocarbons and oxygenated compounds. Sensitivity analysis",
abstract = "Group-contribution polar versions of SAFT equations of state are very useful for predictive calculations of mixtures containing diverse polar molecules. In this work, we have evaluated the predictive performance of one such model, the so-called polar perturbed-chain (PPC) SAFT model for phase-equilibrium properties of 290 hydrocarbons and monofunctional oxygenated compounds. Emphasis has been given on carrying out an extensive evaluation considering diverse types of phase behavior (vapor-liquid and liquid-liquid equilibria) and properties/conditions (Henry's law constant for H2, N2, and CH4; infinite-dilution activity coefficient in water; solubility in water; infinite-dilution n-octanol/water partition coefficient). In general, considering the predictive nature of the calculations, encouraging results were obtained. For pure-component vapor pressures and liquid molar volumes, the deviations are very small, at 20{\%} and 3{\%}, respectively. The deviations in the prediction of the Henry's law constants are within a factor of 2, with the best results found for the methane and nitrogen solubilities. For solubilities in water and, consequently, for infinite-dilution n-octanol/water partition coefficients, deviations are within a factor of 2 for hydrocarbons and within a factor of 4 for alcohols and aldehydes, but they are large for the other oxygenated families. To identify paths for improvement, a sensitivity analysis was performed, indicating that all of the parameters make large contributions to almost all properties. In addition, the sensitivity of the infinite-dilution activity coefficient in water to the molecular size parameters was extremely high. This suggests that a small change in these parameters might improve the results significantly. {\circledC} 2013 American Chemical Society.",
keywords = "Alcohols, Dilution, Equations of state, Methane, Sensitivity analysis, Solubility, Water vapor",
author = "Thanh-Binh Nguyen and {De Hemptinne}, Jean-Charles and Benoit Creton and Kontogeorgis, {Georgios M.}",
year = "2013",
doi = "10.1021/ie3028069",
language = "English",
volume = "52",
pages = "7014--7029",
journal = "Industrial & Engineering Chemistry Research",
issn = "0888-5885",
publisher = "American Chemical Society",
number = "21",

}

GC-PPC-SAFT equation of state for VLE and LLE of hydrocarbons and oxygenated compounds. Sensitivity analysis. / Nguyen, Thanh-Binh; De Hemptinne, Jean-Charles; Creton, Benoit; Kontogeorgis, Georgios M.

In: Industrial and Engineering Chemistry Research, Vol. 52, No. 21, 2013, p. 7014-7029.

Research output: Contribution to journalJournal articleResearchpeer-review

TY - JOUR

T1 - GC-PPC-SAFT equation of state for VLE and LLE of hydrocarbons and oxygenated compounds. Sensitivity analysis

AU - Nguyen, Thanh-Binh

AU - De Hemptinne, Jean-Charles

AU - Creton, Benoit

AU - Kontogeorgis, Georgios M.

PY - 2013

Y1 - 2013

N2 - Group-contribution polar versions of SAFT equations of state are very useful for predictive calculations of mixtures containing diverse polar molecules. In this work, we have evaluated the predictive performance of one such model, the so-called polar perturbed-chain (PPC) SAFT model for phase-equilibrium properties of 290 hydrocarbons and monofunctional oxygenated compounds. Emphasis has been given on carrying out an extensive evaluation considering diverse types of phase behavior (vapor-liquid and liquid-liquid equilibria) and properties/conditions (Henry's law constant for H2, N2, and CH4; infinite-dilution activity coefficient in water; solubility in water; infinite-dilution n-octanol/water partition coefficient). In general, considering the predictive nature of the calculations, encouraging results were obtained. For pure-component vapor pressures and liquid molar volumes, the deviations are very small, at 20% and 3%, respectively. The deviations in the prediction of the Henry's law constants are within a factor of 2, with the best results found for the methane and nitrogen solubilities. For solubilities in water and, consequently, for infinite-dilution n-octanol/water partition coefficients, deviations are within a factor of 2 for hydrocarbons and within a factor of 4 for alcohols and aldehydes, but they are large for the other oxygenated families. To identify paths for improvement, a sensitivity analysis was performed, indicating that all of the parameters make large contributions to almost all properties. In addition, the sensitivity of the infinite-dilution activity coefficient in water to the molecular size parameters was extremely high. This suggests that a small change in these parameters might improve the results significantly. © 2013 American Chemical Society.

AB - Group-contribution polar versions of SAFT equations of state are very useful for predictive calculations of mixtures containing diverse polar molecules. In this work, we have evaluated the predictive performance of one such model, the so-called polar perturbed-chain (PPC) SAFT model for phase-equilibrium properties of 290 hydrocarbons and monofunctional oxygenated compounds. Emphasis has been given on carrying out an extensive evaluation considering diverse types of phase behavior (vapor-liquid and liquid-liquid equilibria) and properties/conditions (Henry's law constant for H2, N2, and CH4; infinite-dilution activity coefficient in water; solubility in water; infinite-dilution n-octanol/water partition coefficient). In general, considering the predictive nature of the calculations, encouraging results were obtained. For pure-component vapor pressures and liquid molar volumes, the deviations are very small, at 20% and 3%, respectively. The deviations in the prediction of the Henry's law constants are within a factor of 2, with the best results found for the methane and nitrogen solubilities. For solubilities in water and, consequently, for infinite-dilution n-octanol/water partition coefficients, deviations are within a factor of 2 for hydrocarbons and within a factor of 4 for alcohols and aldehydes, but they are large for the other oxygenated families. To identify paths for improvement, a sensitivity analysis was performed, indicating that all of the parameters make large contributions to almost all properties. In addition, the sensitivity of the infinite-dilution activity coefficient in water to the molecular size parameters was extremely high. This suggests that a small change in these parameters might improve the results significantly. © 2013 American Chemical Society.

KW - Alcohols

KW - Dilution

KW - Equations of state

KW - Methane

KW - Sensitivity analysis

KW - Solubility

KW - Water vapor

U2 - 10.1021/ie3028069

DO - 10.1021/ie3028069

M3 - Journal article

VL - 52

SP - 7014

EP - 7029

JO - Industrial & Engineering Chemistry Research

JF - Industrial & Engineering Chemistry Research

SN - 0888-5885

IS - 21

ER -